5-{2-methylimidazo[1,2-a]pyridin-6-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 722292
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(c2cn3c(nc(c3)C)cc2)onc1C1COCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2/c1-9-6-18-7-10(2-3-12(18)15-9)14-16-13(17-20-14)11-4-5-19-8-11/h2-3,6-7,11H,4-5,8H2,1H3
• InChIKey: LZFZVVZAVUUXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methylimidazo[1,2-a]pyridin-6-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-methylimidazo[1,2-a]pyridin-6-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2-methyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0229393
• LogD (pH = 7.4): 1.5422921
• Log P: 1.5559486
• 摩尔折射率: 84.8657 cm^3
• 极化性: 27.715776 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.34
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2